3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide

C13H17ClN2O3 — CID 104981708

IUPAC3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
SMILESCC[C@@H](CO)NC(=O)CNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-2-11(8-17)16-12(18)7-15-13(19)9-4-3-5-10(14)6-9/h3-6,11,17H,2,7-8H2,1H3,(H,15,19)(H,16,18)/t11-/m0/s1
InChIKeyMLKSUBIGKKWOED-NSHDSACASA-N
MW284.74 g/mol
LogP0.96
Rot. Bonds6

About 3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide

3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 104981708) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
PubChem CID104981708
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
SMILESCC[C@@H](CO)NC(=O)CNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O3/c1-2-11(8-17)16-12(18)7-15-13(19)9-4-3-5-10(14)6-9/h3-6,11,17H,2,7-8H2,1H3,(H,15,19)(H,16,18)/t11-/m0/s1
InChIKeyMLKSUBIGKKWOED-NSHDSACASA-N
XLogP0.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 786712
3-chloro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 786711
3-bromo-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104981787
(2R)-2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]propanoic acid
CID 54991487
3-chloro-N-[2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-oxoethyl]benzamide
CID 103802920
2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-4-hydroxybutanoic acid
CID 61244023
4-bromo-N-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104868922
[(1R)-1-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 25183871
N-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 46654447
N-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 24637788
methyl 2-[(3-chlorobenzoyl)amino]acetate
CID 669189
3-chloro-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]benzamide
CID 24537992

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide (CID 104981708) is 3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide is CC[C@@H](CO)NC(=O)CNC(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is MLKSUBIGKKWOED-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-11(8-17)16-12(18)7-15-13(19)9-4-3-5-10(14)6-9/h3-6,11,17H,2,7-8H2,1H3,(H,15,19)(H,16,18)/t11-/m0/s1.
What are the key properties of 3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide?
3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 284.74 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 104981708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).